CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03114 (3397)

Formula C₁₄H₁₉O₅P

MW 298.27

InChIKey YBEVTZVQKMYQPM-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.5752

PSA 82.64

MR 75.9598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.26031

PM7_Total_Energy_ev -3630.84553

PM7_Electronic_Energy_ev -24955.11594

PM7_Dipole_Debye 3.72121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 297.37

PM7_COSMO_Volue_cubic_ang 354.48

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.253

PM7_Electronigativity_ev 5.253

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.3741757153338225

OPENEYE_Name cyclohexylmethyl (2-formylphenyl) hydrogen phosphate

SMILES c1ccc(c(c1)C=O)OP(=O)(O)OCC2CCCCC2

Canonical_SMILES O=Cc1ccccc1O[P@](=O)(OCC1CCCCC1)O

InChI 1/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)

AuxInfo 1/1/N:8,9,10,1,2,11,12,3,4,7,14,13,5,6,15,16,17,19,18,20/E:(2,3)(6,7)(16,17)/F:8,9,10,1,2,11,12,3,4,7,14,13,5,6,15,17,16,19,18,20/E:(2,3)(6,7)/rA:39cCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s11s12;s13;d7;;;s6;s14;d16s17s18s19;s1;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.8995,8.1919,0;2.7267,7.2069,0;2.1366,8.8384,0;1.7815,6.8649,0;1.1913,8.4965,0;1.009,7.508,0;.134,5.9925,0;2.5995,1.4976,0;-1.366,3.3944,0;-1.7321,4.7604,0;0,3.7604,0;-.366,5.1264,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.1508,8.6242,0;3.3692,8.0204,0;3.2267,7.2069,0;2.8131,6.7144,0;1.8878,9.2722,0;2.5208,9.1583,0;2.0315,6.4319,0;1.3991,6.5428,0;.6913,8.4994,0;1.1064,8.9892,0;.5398,7.6809,0;.567,5.7425,0;-.299,6.2425,0;-2.1651,4.5104,0;

Duplicates DB03114

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03114.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03114.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03114.sdf

Formula	C₁₄H₁₉O₅P
MW	298.27
InChIKey	YBEVTZVQKMYQPM-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.5752
PSA	82.64
MR	75.9598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.26031
PM7_Total_Energy_ev	-3630.84553
PM7_Electronic_Energy_ev	-24955.11594
PM7_Dipole_Debye	3.72121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	297.37
PM7_COSMO_Volue_cubic_ang	354.48
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.253
PM7_Electronigativity_ev	5.253
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.3741757153338225
OPENEYE_Name	cyclohexylmethyl (2-formylphenyl) hydrogen phosphate
SMILES	c1ccc(c(c1)C=O)OP(=O)(O)OCC2CCCCC2
Canonical_SMILES	O=Cc1ccccc1O[P@](=O)(OCC1CCCCC1)O
InChI	1/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
AuxInfo	1/1/N:8,9,10,1,2,11,12,3,4,7,14,13,5,6,15,16,17,19,18,20/E:(2,3)(6,7)(16,17)/F:8,9,10,1,2,11,12,3,4,7,14,13,5,6,15,17,16,19,18,20/E:(2,3)(6,7)/rA:39cCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s11s12;s13;d7;;;s6;s14;d16s17s18s19;s1;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.8995,8.1919,0;2.7267,7.2069,0;2.1366,8.8384,0;1.7815,6.8649,0;1.1913,8.4965,0;1.009,7.508,0;.134,5.9925,0;2.5995,1.4976,0;-1.366,3.3944,0;-1.7321,4.7604,0;0,3.7604,0;-.366,5.1264,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.1508,8.6242,0;3.3692,8.0204,0;3.2267,7.2069,0;2.8131,6.7144,0;1.8878,9.2722,0;2.5208,9.1583,0;2.0315,6.4319,0;1.3991,6.5428,0;.6913,8.4994,0;1.1064,8.9892,0;.5398,7.6809,0;.567,5.7425,0;-.299,6.2425,0;-2.1651,4.5104,0;
Duplicates	DB03114
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03114.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03114.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03114.sdf